2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid

C21H20N2O3 — CID 13435026

IUPAC2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCc1c(/C=C/c2ccc(C)cc2)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C21H20N2O3/c1-3-4-17-18(11-9-15-7-5-14(2)6-8-15)22-19-12-10-16(21(25)26)13-23(19)20(17)24/h5-13H,3-4H2,1-2H3,(H,25,26)/b11-9+
InChIKeyWJQTVMXTAYBVKO-PKNBQFBNSA-N
MW348.40 g/mol
LogP3.82
Rot. Bonds5

About 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid

2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 13435026) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID13435026
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCc1c(/C=C/c2ccc(C)cc2)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C21H20N2O3/c1-3-4-17-18(11-9-15-7-5-14(2)6-8-15)22-19-12-10-16(21(25)26)13-23(19)20(17)24/h5-13H,3-4H2,1-2H3,(H,25,26)/b11-9+
InChIKeyWJQTVMXTAYBVKO-PKNBQFBNSA-N
XLogP3.82
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56609004
2-[2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635809
2-[2-(furan-2-yl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56613760
4-oxo-3-propyl-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531113
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531101
3-ethyl-2-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 154321070
3-butyl-4-oxo-2-[2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635750
2-[2-(2,4-dimethylphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56617409
2-[2-(3,4-dimethoxyphenyl)ethenyl]-3-methyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56635057
3-ethyl-4-oxo-2-[2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 56621074
3-ethyl-4-oxo-2-[(E)-2-(2-propan-2-yloxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531127
2-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-3-ethyl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 13435022

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 13435026) is 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid is CCCc1c(/C=C/c2ccc(C)cc2)nc2ccc(C(=O)O)cn2c1=O.
What is the InChIKey of 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is WJQTVMXTAYBVKO-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-4-17-18(11-9-15-7-5-14(2)6-8-15)22-19-12-10-16(21(25)26)13-23(19)20(17)24/h5-13H,3-4H2,1-2H3,(H,25,26)/b11-9+.
What are the key properties of 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid?
2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxo-3-propylpyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 13435026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).